OpenAtom: massively-parallel simulations for molecular and electronic dynamics

OpenAtom (OA) is an open-source, massively parallel software application that performs ab initio molecular dynamics simulations (AIMD) and ground and excited states calculations utilizing a plane-wave basis set. OA shows excellent scaling performance on thousands of compute nodes by employing overdecomposition and asynchrony strategies that the Charm++ parallel framework upon which OA is built provides. Here, we describe recent advances in OA capabilities: 1) Path-integral Car-Parinello MD simulations implementation and performance results of a hydrogen adsorption in a metal-organic framework (MOF) and 2) release of a GW method implementation for quasiparticle properties and the scaling results up to 32K cores on Mira and Blue Waters. We will also discuss our collaborative efforts and ongoing development in OA concerning the projector augmented wave method, reduced order O(N³) GW calculations, porting to next generation machines with multiple GPGPUs per node, and extreme scale platform concerns for post-petascale and exascale environments.